3-bromo-3-[bromo(phenyl)methyl]-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 81933
• Molecular Formular: C22H16Br2O2
• Molecular Mass: 472.16924
• Monoisotopic Mass: 469.95170375
• SMILES: O1C(c2ccccc2)C(C(=O)c2ccccc12)(C(c1ccccc1)Br)Br
• Canonical SMILES: BrC(C1(Br)C(=O)c2ccccc2OC1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H16Br2O2/c23-19(15-9-3-1-4-10-15)22(24)20(25)17-13-7-8-14-18(17)26-21(22)16-11-5-2-6-12-16/h1-14,19,21H
• InChIKey: ONSKQBKXYIPURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-3-[bromo(phenyl)methyl]-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 3-bromo-3-[bromo(phenyl)methyl]-2-phenyl-2H-1-benzopyran-4-one
• Synonyms: 3-bromo-3-[bromo(phenyl)methyl]-2-phenylchroman-4-one

Database IDs

• MDL Number: MFCD00276160
• PubChem SID: 162069052
• PubChem CID: 2777936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.630916
• LogD (pH = 7.4): 6.630916
• Log P: 6.630916
• Molar Refractivity: 109.2941 cm^3
• Polarizability: 42.190643 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false